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simulaCellModelAngPot14FEV2020.f90
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simulaCellModelAngPot14FEV2020.f90
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!######################################################################!
MODULE tipos
IMPLICIT NONE
!
type:: vetor
real(kind=8):: x,y,z
end type vetor
!
type atomoicula
type(vetor):: pos,vel,forca,ace,posini
type(vetor):: K1v,K2v,K3v,K4v,K1a,K2a,K3a,K4a
type(vetor):: pos0,vel0
type(vetor):: pkn,pkn1,pkn2,pkn3,vkn,vkn1,vkn2,vkn3
real(kind=8):: massa,raio
integer(kind=8) :: nv,nv1,tipo,nv_t
integer(kind=8), dimension(:),allocatable:: vv,vv1,vv_t
real(kind=8), dimension(:),allocatable:: costhetaijk0
end type atomoicula
!
END MODULE tipos
!######################################################################!
!
!######################################################################!
MODULE parametros
IMPLICIT NONE
!
real(kind=8), parameter :: Pi=4.0D0*DATAN(1.0D0) ! pi
real(kind=8), parameter :: d2pi=2*Pi,d4pi=4*Pi ! 2pi e 4Pi
real(kind=8), parameter :: dt=1.0D-3 , dt2= dt/2 , dt6=dt/6 , dt24=dt/24
!
END MODULE parametros
!######################################################################!
!######################################################################!
MODULE variables
USE parametros
USE tipos
IMPLICIT NONE
!
type(atomoicula),dimension(:),allocatable:: atomo
real(kind=8):: tempo,a0, lx, ly, lz, Temp2, Temp1, teta
integer(kind=8):: tempo_f,ntprint,Np, Np1, Np2, Np3, n1max, n2max, n3max, n1min, n2min, n3min
type(vetor) :: a1,a2,a3
real(kind=8):: gamma,massa0
real(kind=8) :: raiocorte,rc1,rc2
real(kind=8):: xcm,ycm,zcm
real(kind=8):: forcaMolaexterna_x,forcaMolaexterna_y,kmolaext,x0mola,y0mola,tpuxar,tempo_max
real(kind=8),dimension(0:10):: sigij, epiij,Kfene,rfene,drfene,kmolaAng
integer(kind=8) :: NxDep,NyDep,NzDep,iext
integer(kind=8) :: isig,jepi,lmas
integer(kind=8) :: Npcell,Ncell,Nnuc,Nfill
real(kind=8) :: Ecin, Epot
character :: nomexmake*60, nomeenergia*60, nomeparaview*60
character :: num1*8,num2*8,num3*8,num4*8
external :: i3c,writenumber
character :: i3c*3
!
END MODULE variables
!######################################################################!
PROGRAM simulaCellModelAngPot!14 fev 2020
USE parametros
USE tipos
USE variables
integer(kind=8) :: i,j,i1,itmp
call define_GlobalParameters()
!
do isig=1,1
do jepi=0,0
do lmas=1,10,1
call define_PotParameters()
tempo_f=int(tempo_max/dt)
call writenumber(isig,num1)
call writenumber(jepi,num2)
call writenumber(lmas,num3)
nomexmake='saidaxmakemol_isig'//TRIM(num1)//'iepi'//TRIM(num2)//'lmas'//TRIM(num3)//'.xyz'
nomeenergia= 'energia_tempo_isig'//TRIM(num1)//'iepi'//TRIM(num2)//'lmas'//TRIM(num3)//'.dat'
tempo=0.0
itmp=0
Call Initialize_system()
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do i=1,4
call define_tabelavizinhos()
call evolucao_RK4
call saidaxmakemol
itmp=itmp+1
CALL saidaParaView(itmp)
call imprimeresultados()
end do
do i=1,5*tempo_f
call PreditorCorretor()
if (mod(i,10)==0) call define_tabelavizinhos()
if (mod(i,ntprint)==0) then
CALL saidaxmakemol
itmp=itmp+1
!CALL saidaParaView(itmp)
call imprimeresultados()
end if
!
end do
!
deallocate(atomo)
end do
end do
end do
!
END PROGRAM simulaCellModelAngPot !14 fev 2020
!####################################################
! SUB-ROTINA define_posicoesiniciais_cell
!####################################################
SUBROUTINE define_GlobalParameters()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
call system('rm *.xyz *.dat *.csv')
n1max=100 ; n2max=100 ; n3max=0
n1min=-100 ; n2min=-100 ; n3min=0
a0=1.D0
!
tempo_max=20.0D0
gamma=0.10D0
massa0=1.D0
rc1=a0*0.58
rc2=a0*1.1D0
raiocorte=3*a0
Temp2=0.05d0
ntprint=int(1/dt)/10
lx=30*a0 ; ly=30*a0 ; lz=3*a0 !!
!
END
!######################################################################!
!####################################################
! SUB-ROTINA define_posicoesiniciais_cell
!####################################################
SUBROUTINE define_PotParameters()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
real(kind=8) :: depi
kmolaAng(0)=1000.0
kmolaAng(1)=1000.0
kmolaAng(2)=1000.0
depi=(10.0D0)**jepi
sigij(0)=a0*0.5D0 ; epiij(0)=0.01D0
sigij(1)=a0*0.9D0 ; epiij(1)=0.8D0
sigij(2)=a0*0.9D0 ; epiij(2)=0.6D0
sigij(3)=a0*1.0D0 ; epiij(3)=0.03D0*depi
sigij(4)=a0*1.1D0 ; epiij(4)=0.6D0
sigij(6)=a0*1.1D0 ; epiij(6)=0.6D0
sigij(7)=a0*1.1D0 ; epiij(7)=0.6D0
sigij(8)=a0*1.1D0 ; epiij(8)=0.6D0
sigij(10)=a0*1.1D0 ; epiij(10)=0.6D0
Kfene(0)=500.D0 ; Kfene(1)=500.D0 ; Kfene(2)=500.D0
Kfene(3)=100.D0 ; Kfene(4)=100.D0 ; Kfene(6)=100.D0
rfene(0)=a0*0.5 ;rfene(1)=a0/1 ;rfene(2)=a0
rfene(3)=a0 ;rfene(4)=a0 ;rfene(6)=a0
drfene(0)=a0 ;drfene(1)=a0 ;drfene(2)=a0
drfene(3)=a0 ;drfene(4)=a0 ;drfene(6)=a0
!
END !######################################################################!
!####################################################
! SUB-ROTINA define_posicoesiniciais_cell
!####################################################
SUBROUTINE Initialize_system()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: itmp
call posicoesiniciais_cell()
print *,'call posicoesiniciais_cell() - ok'
!print*,'Np=',Np
call define_tabelavizinhos1()
print*,'call define_tabelavizinhos1 - ok'
call define_tipo()
print*,'call define_tipo() - ok'
call define_costhetaijk0()
print*,'call define_costhetaijk0() - ok'
call define_tabelavizinhos()
print*,'call define_tabelavizinhos - ok'
call define_vel_inicial
print*,'call define_vel_inicial - ok'
CALL saidaxmakemol()
print*,'call saidaxmakemol - ok'
itmp=0
CALL saidaParaView(itmp)
print *,'call saidaParaView(0) - ok'
call define_massa()
print*,'call define_massa() - ok'
call define_ace()
print*,'call define_ace() - ok'
call imprimeresultados()
print*,'call imprimeresultados() - ok'
!
END !######################################################################!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SUBROUTINE writenumber(i2,number1)
integer, intent(in) :: i2
character, intent(out) :: number1*8
911 FORMAT('_00000'I1'_')
912 FORMAT('_0000'I2'_')
913 FORMAT('_000'I3'_')
914 FORMAT('_00'I4'_')
915 FORMAT('_0'I5'_')
916 FORMAT('_'I6'_')
if (i2.lt.10) then
WRITE(number1,911) i2
end if
if ((i2.ge.10).and.(i2.lt.100)) then
WRITE(number1,912) i2
endif
if ((i2.ge.100).and.(i2.lt.1000)) then
WRITE(number1,913) i2
endif
if ((i2.ge.1000).and.(i2.lt.10000)) then
WRITE(number1,914) i2
endif
if ((i2.ge.10000).and.(i2.lt.100000)) then
WRITE(number1,915) i2
endif
if ((i2.ge.100000).and.(i2.lt.1000000)) then
WRITE(number1,916) i2
endif
return
end subroutine
!####################################################
! SUB-ROTINA define_posicoesiniciais_cell
!####################################################
SUBROUTINE posicoesiniciais_cell()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
real(kind=8) :: aleax0,aleay0,aleaz0,phi,theta,delTheta,delphi,raio,raio1,raio2
real(kind=8):: rx,ry,rz,rx1,ry1,rz1,rx2,ry2,rz2,rx0,ry0,rz0,Rcell,Rnuc,thetacito,raiocito,raioteste
real(kind=8):: dcelx,dcely
integer(kind=8) :: j4,j41,j42,k2,k3,k4,k5,j,j1,j5,i,n,n1,Ncx,Ncy,n2,n3,tiporede
integer,parameter :: seed = 1!8873456
!
j=0
j1=0
k2=0
k3=0
k4=0
k5=0
Rcell=16.D0
Rnuc=Rcell/3
Npcell=int(2*Pi*Rcell*2)
Nnuc=int(2*Pi*Rnuc)
Ncx=5
Ncy=5
Ncell=Ncx*Ncy
Nfill=0
tiporede=4
do i=1,2
call srand(seed)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !determina o numero de particulas do colageno
delTheta=2*Pi/Npcell
do j41=0,Ncx-1
dcelx=j41*(Rcell+a0)*2.1D0
do j42=0,Ncy-1
dcely=j42*(Rcell+a0)*2.1D0
do j4=1,Npcell
rx=dcelx+(Rcell+a0)*dcos(delTheta*j4) ; ry=dcely+(Rcell+a0)*dsin(delTheta*j4) ; rz=0.D0
if (i==1) then
j1=j1+1
else
j=j+1
atomo(j)%pos%x=1*lx/2+rx; atomo(j)%pos%y=1*ly/2+ry; atomo(j)%pos%z=1*lz/2+rz
end if
rx0=rx ; ry0=ry ; rz0=rz
end do
end do
end do
!
Np1=j1 !determina o numero de particulas na celula
k3=j
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !determina o numero de particulas do colageno
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !determina o numero de particulas do elastina
SELECT CASE (tiporede)
CASE (1)
! cubica
a1%x=a0 ; a1%y=0.0D0; a1%z=0.0D0
a2%x=0.0D0; a2%y=a0 ; a2%z=0.0D0
a3%x=0.0D0; a3%y=0.0D0; a3%z=0.0D0
!do n3=n3min, n3max
do n2=n2min, n2max
do n1=n1min, n1max
rx=n1*a1%x+n2*a2%x+n3*a3%x
ry=n1*a1%y+n2*a2%y+n3*a3%y
rz=n1*a1%z+n2*a2%z+n3*a3%z
raio=dsqrt(rx**2+ry**2+rz**2)
if (raio<Rcell) then
if (i==1) then
k2=k2+1
else
k3=k3+1
atomo(k3)%pos%x=lx/2+rx; atomo(k3)%pos%y=ly/2+ry; atomo(k3)%pos%z=lz/2+rz
end if
rx0=rx ; ry0=ry ; rz0=rz
end if
end do
end do
!end do
CASE (2)
! triangular
a1%x=a0 ; a1%y=0.0D0; a1%z=0.0D0
a2%x=a0/2 ; a2%y=a0*dsqrt(3.0D0)/2 ; a2%z=0.0D0
a3%x=0.0D0; a3%y=0.0D0; a3%z=0.0D0
!do n3=n3min, n3max
do n2=n2min, n2max
do n1=n1min, n1max
rx=n1*a1%x+n2*a2%x+n3*a3%x
ry=n1*a1%y+n2*a2%y+n3*a3%y
rz=n1*a1%z+n2*a2%z+n3*a3%z
raio=dsqrt(rx**2+ry**2+rz**2)
if ((raio<Rcell).and.(raio>Rcell/1.5)) then
if (i==1) then
k2=k2+1
else
k3=k3+1
atomo(k3)%pos%x=lx/2+rx; atomo(k3)%pos%y=ly/2+ry; atomo(k3)%pos%z=lz/2+rz
end if
rx0=rx ; ry0=ry ; rz0=rz
end if
end do
end do
!end do
CASE (3)
! Kagome
a1%x=a0*2 ; a1%y=0.0D0; a1%z=0.0D0
a2%x=a0*2/2 ; a2%y=a0*2*dsqrt(3.0D0)/2 ; a2%z=0.0D0
a3%x=0.0D0; a3%y=0.0D0; a3%z=0.0D0
!do n3=n3min, n3max
do n2=n2min, n2max
do n1=n1min, n1max
rx=n1*a1%x+n2*a2%x+n3*a3%x
ry=n1*a1%y+n2*a2%y+n3*a3%y
rz=n1*a1%z+n2*a2%z+n3*a3%z
aleax0=rand()*0.0
rx1=rx+a1%x/(2+aleax0)
ry1=ry+a1%y/(2+aleax0)
rz1=rz+a1%z/(2+aleax0)
rx2=rx+a2%x/(2+aleax0)
ry2=ry+a2%y/(2+aleax0)
rz2=rz+a2%z/(2+aleax0)
raio=dsqrt(rx**2+ry**2+rz**2)
raio1=dsqrt(rx1**2+ry1**2+rz1**2)
raio2=dsqrt(rx2**2+ry2**2+rz2**2)
if ( (raio<Rcell).and.(raio1<Rcell).and.(raio2<Rcell) ) then
if (i==1) then
k2=k2+1
k2=k2+1
k2=k2+1
else
k3=k3+1
atomo(k3)%pos%x=lx/2+rx; atomo(k3)%pos%y=ly/2+ry; atomo(k3)%pos%z=lz/2+rz
k3=k3+1
atomo(k3)%pos%x=lx/2+rx1; atomo(k3)%pos%y=ly/2+ry1; atomo(k3)%pos%z=lz/2+rz1
k3=k3+1
atomo(k3)%pos%x=lx/2+rx2; atomo(k3)%pos%y=ly/2+ry2; atomo(k3)%pos%z=lz/2+rz2
end if
rx0=rx ; ry0=ry ; rz0=rz
end if
end do
end do
!end do
CASE (4)
Nfill=0
delTheta=2*Pi/Nnuc
aleax0=rand()*(Rcell-Rnuc-a0)*0.0
aleay0=rand()*(Rcell-Rnuc-a0)*0.0
dcelx=0.0
dcely=0.0
do j41=0,Ncx-1
dcelx=j41*(Rcell+a0)*2.1D0
do j42=0,Ncy-1
dcely=j42*(Rcell+a0)*2.1D0
do j4=1,Nnuc
j5=int(Rnuc/a0)
do
rx=j5*a0*dcos(delTheta*j4) ; ry=j5*a0*dsin(delTheta*j4) ; rz=0.D0
raioteste=(rx-aleax0)**2+(ry-aleay0)**2
if (raioteste.ge.Rcell*Rcell*0.99) then
exit
end if
if ( (j5 .eq. (int(Rnuc/a0))).and.(mod(j4,3).ne.0) ) then
j5=j5+1
end if
j5=j5+1
if (i==1) then
k2=k2+1
else
Nfill=Nfill+1
k3=k3+1
atomo(k3)%pos%x=dcelx+1*lx/2+rx-aleax0; atomo(k3)%pos%y=dcely+1*ly/2+ry-aleay0; atomo(k3)%pos%z=1*lz/2+rz
end if
rx0=rx ; ry0=ry ; rz0=rz
end do
end do
end do
end do
CASE DEFAULT
WRITE(*,*) "--------------"
END SELECT
!
Np2=k2 !determina o numero de particulas lestina
k5=k3
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !determina o numero de particulas do elastina
Np=Np1+Np2!determina o numero de particulas totais
! print*,Np1,Np2,Np
!
!
if (i==1) then
allocate(atomo(Np))
end if
end do
!
atomo%posini%x=atomo%pos%x
atomo%posini%y=atomo%pos%y
atomo%posini%z=atomo%pos%z
!
RETURN
END
!####################################################
! SUB-ROTINA define_massa
!####################################################
SUBROUTINE define_massa()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i
!
do i=1,Np1
atomo(i)%massa=massa0
end do!
do i=Np1+1,Np
atomo(i)%massa=massa0
end do
open(45,file='Define_massa_atomoiculas.dat')
do i=1,Np
write(45,*) i,atomo(i)%massa
end do
close(45)
RETURN
END
!####################################################
! SUB-ROTINA define_massa
!####################################################
SUBROUTINE define_tipo()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,j,jv
!
!!!! Definicao do tipo 0
do i=1,Np1
atomo(i)%tipo=0
end do!
!!!! Definicao do tipo 1
do i=Np1+1,Np
atomo(i)%tipo=1
end do
!!!! Definicao do tipo 3
do i=Np1+1,Np
if (atomo(i)%nv1==0) then
atomo(i)%tipo=3
end if
end do
RETURN
END
!####################################################
! SUB-ROTINA define_tabeladevizinhos
!####################################################
SUBROUTINE define_tabelavizinhos1()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,j,jv,nvaux,nvaux1
real(kind=8) :: xij,yij,zij,rij,xi,yi,zi
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do i=1,Np1
xi=atomo(i)%pos%x ; yi=atomo(i)%pos%y ; zi=atomo(i)%pos%z
atomo(i)%nv1=0
atomo(i)%nv_t=0
do j=1,Np1
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if(rij.le.rc1) then
if (j>i) then
atomo(i)%nv1=atomo(i)%nv1+1
end if
if (rij>0.0D0) then
atomo(i)%nv_t=atomo(i)%nv_t+1
end if
end if
end do
allocate(atomo(i)%vv1(atomo(i)%nv1))
allocate(atomo(i)%vv_t(atomo(i)%nv_t))
nvaux=0
nvaux1=0
atomo(i)%vv1=0
atomo(i)%vv_t=0
do j=1,Np1
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if(rij.le.rc1) then
if (j>i) then
nvaux=nvaux+1
atomo(i)%vv1(nvaux)=j
end if
if (rij>0.0D0) then
nvaux1=nvaux1+1
atomo(i)%vv_t(nvaux1)=j
end if
end if
end do
end do
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do i=Np1+1,Np
xi=atomo(i)%pos%x ; yi=atomo(i)%pos%y ; zi=atomo(i)%pos%z
atomo(i)%nv1=0
atomo(i)%nv_t=0
do j=Np1+1,Np
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if(rij.le.rc2) then
if (j>i) then
atomo(i)%nv1=atomo(i)%nv1+1
end if
if (rij>0.0D0) then
atomo(i)%nv_t=atomo(i)%nv_t+1
end if
end if
end do
allocate(atomo(i)%vv1(atomo(i)%nv1))
allocate(atomo(i)%vv_t(atomo(i)%nv_t))
nvaux=0
nvaux1=0
atomo(i)%vv1=0
atomo(i)%vv_t=0
do j=Np1+1,Np
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if(rij.le.rc2) then
if (j>i) then
nvaux=nvaux+1
atomo(i)%vv1(nvaux)=j
end if
if (rij>0.0D0) then
nvaux1=nvaux1+1
atomo(i)%vv_t(nvaux1)=j
end if
end if
end do
end do
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
open(45,file='tabeladevizinhos_spring.dat')
do i=1,Np
do jv=1,atomo(i)%nv1
j=atomo(i)%vv1(jv)
write(45,*) i,atomo(i)%nv1,j
end do
end do
close(45)
open(45,file='tabeladevizinhos_angular.dat')
do i=1,Np
do jv=1,atomo(i)%nv_t
j=atomo(i)%vv_t(jv)
write(45,*) i,atomo(i)%nv_t,j
end do
end do
close(45)
RETURN
END
!####################################################
! SUB-ROTINA define_tabeladevizinhos
!####################################################
SUBROUTINE define_tabelavizinhos()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,j,jv,nvaux
real(kind=8) :: xij,yij,zij,rij,xi,yi,zi
!
do i=1,Np
xi=atomo(i)%pos%x ; yi=atomo(i)%pos%y ; zi=atomo(i)%pos%z
atomo(i)%nv=0
do j=1,Np
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if ((j>i).and.(rij<=raiocorte)) then
atomo(i)%nv=atomo(i)%nv+1
end if
end do
if (allocated(atomo(i)%vv)) then
deallocate(atomo(i)%vv)
allocate(atomo(i)%vv(atomo(i)%nv))
else
allocate(atomo(i)%vv(atomo(i)%nv))
end if
nvaux=0
do j=1,Np
xij=atomo(j)%pos%x-xi ; yij=atomo(j)%pos%y-yi ; zij=atomo(j)%pos%z-zi
rij= DSQRT(xij**2 + yij**2 + zij**2)
if ((j>i).and.(rij<=raiocorte)) then
nvaux=nvaux+1
atomo(i)%vv(nvaux)=j
end if
end do
end do
!
open(45,file='tabeladevizinhos_LJ.dat')
do i=1,Np
do jv=1,atomo(i)%nv
j =atomo(i)%vv(jv)
write(45,*) i,atomo(i)%nv,j
end do
end do
close(45)
RETURN
END
!####################################################
! SUB-ROTINA costhetaijk0()
!####################################################
SUBROUTINE define_costhetaijk0()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,j,k,jv,kv,naux
real(kind=8) :: xij,yij,zij,rij2,rij
real(kind=8) :: xik,yik,zik,rik2,rik
!
do i=1,Np
naux=0
do jv=1,atomo(i)%nv_t
j=atomo(i)%vv_t(jv)
do kv=jv+1,atomo(i)%nv_t
k=atomo(i)%vv_t(kv)
naux=naux+1
end do
end do
allocate(atomo(i)%costhetaijk0(naux))
end do
!
do i=1,Np
naux=0
do jv=1,atomo(i)%nv_t
j=atomo(i)%vv_t(jv)
xij=atomo(j)%pos%x-atomo(i)%pos%x
yij=atomo(j)%pos%y-atomo(i)%pos%y
zij=atomo(j)%pos%z-atomo(i)%pos%z
rij2=xij**2 + yij**2 + zij**2
rij=DSQRT(rij2)
do kv=jv+1,atomo(i)%nv_t
k=atomo(i)%vv_t(kv)
xik=atomo(k)%pos%x-atomo(i)%pos%x
yik=atomo(k)%pos%y-atomo(i)%pos%y
zik=atomo(k)%pos%z-atomo(i)%pos%z
rik2=xik**2 + yik**2 + zik**2
rik=DSQRT(rik2)
naux=naux+1
atomo(i)%costhetaijk0(naux)=(xij*xik+yij*yik+zij*zik)/(rij*rik)
end do
end do
end do
open(45,file='define_costhetaijk0.dat')
!
do i=1,Np
naux=0
do jv=1,atomo(i)%nv_t
j=atomo(i)%vv_t(jv)
rij=DSQRT(rij2)
do kv=jv+1,atomo(i)%nv_t
k=atomo(i)%vv_t(kv)
naux=naux+1
write(45,"(3I5,1f15.5)") i,j,k,atomo(i)%costhetaijk0(naux)
end do
end do
end do
close(45)
RETURN
END
!####################################################
! SUB-ROTINA define_vel_inicial
!####################################################
SUBROUTINE define_vel_inicial()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,i1,indexi
integer :: seed = 86456
real (kind=8) :: vx, vy, vz, v,vcm0,Tred,Hvx,ri1,xi,yi,zi
!
seed=86456*lmas
call srand(seed)
Tred=1.0D-3
v=1.0D-1
!
do i=1,Np
vx=(rand()*2.D0-1.D0)*v
vy=(rand()*2.D0-1.D0)*v
vz=0.0D0
45 continue
! fvx=dsqrt(massa0/(d2pi*Tred))*dexp(-massa*0.5D0*vx*vx/Tred)
Hvx=dexp(-massa0*0.5D0*vx*vx/Tred)
if (rand().le.Hvx) then
atomo(i)%vel%x=vx
atomo(i)%vel%y=vy
atomo(i)%vel%z=vz
else
go to 45
end if
end do
xcm=sum(atomo%pos%x)/Np
ycm=sum(atomo%pos%y)/Np
zcm=sum(atomo%pos%z)/Np
do i=1,Np
xi=atomo(i)%pos%x-xcm ; yi=atomo(i)%pos%y-ycm ; zi=atomo(i)%pos%z-zcm
ri1=1.d0/dsqrt(xi**2+yi**2+zi**2)
atomo(i)%vel%x=atomo(i)%vel%x-0.1*xi
atomo(i)%vel%y=atomo(i)%vel%y-0.1*yi
atomo(i)%vel%z=atomo(i)%vel%z-0.1*zi
end do
RETURN
END
!####################################################
! SUB-ROTINA saidaxmakemol
!####################################################
SUBROUTINE saidaxmakemol()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i
!
25 format('Fe ',1F16.6,1F16.6,1F16.6,' atom_vector ',1F16.6,1F16.6,1F16.6)
26 format('Al ',1F16.6,1F16.6,1F16.6,' atom_vector ',1F16.6,1F16.6,1F16.6)
22 format('Au ',1F16.6,1F16.6,1F16.6,' atom_vector ',1F16.6,1F16.6,1F16.6)
23 format('C ',1F16.6,1F16.6,1F16.6,' atom_vector ',1F16.6,1F16.6,1F16.6)
24 format('H ',1F16.6,1F16.6,1F16.6,' atom_vector ',1F16.6,1F16.6,1F16.6)
open(41,file=TRIM(nomexmake),ACCESS='APPEND')
write(41,*) Np
write(41,*) tempo
do i=1,Np
SELECT CASE (atomo(i)%tipo)
CASE (0)
write(41,22) atomo(i)%pos%x,atomo(i)%pos%y,atomo(i)%pos%z,atomo(i)%vel%x,atomo(i)%vel%y,atomo(i)%vel%z
CASE (1)
write(41,25) atomo(i)%pos%x,atomo(i)%pos%y,atomo(i)%pos%z,atomo(i)%vel%x,atomo(i)%vel%y,atomo(i)%vel%z
CASE (3)
write(41,23) atomo(i)%pos%x,atomo(i)%pos%y,atomo(i)%pos%z,atomo(i)%vel%x,atomo(i)%vel%y,atomo(i)%vel%z
END SELECT
end do
close(41)
!
RETURN
END
!####################################################
! SUB-ROTINA saidaxmakemol
!####################################################
SUBROUTINE saidaParaView(temp_j)
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,temp_j
character :: num_t*8
!
call writenumber(temp_j,num_t)
28 format(1F16.6,',',1F16.6,',',1F16.6,',',1F16.6,',',1F16.6,',',1F16.6)
nomeparaview='Cell_sur'//TRIM(num_t)//'.csv'
open(21,file=TRIM(nomeparaview),ACCESS='APPEND')
write(21,*) 'x,y,z,vx,vy,vz'
do i=1,Np1
write(21,28) atomo(i)%pos%x,atomo(i)%pos%y,atomo(i)%pos%z,atomo(i)%vel%x,atomo(i)%vel%y,atomo(i)%vel%z
end do
nomeparaview='Cell_fil'//TRIM(num_t)//'.csv'
open(21,file=TRIM(nomeparaview),ACCESS='APPEND')
write(21,*) 'x,y,z,vx,vy,vz'
do i=Np1+1,Np
write(21,28) atomo(i)%pos%x,atomo(i)%pos%y,atomo(i)%pos%z,atomo(i)%vel%x,atomo(i)%vel%y,atomo(i)%vel%z
end do
close(21)
!
RETURN
END
!####################################################
! SUB-ROTINA calculaenercin
!####################################################
SUBROUTINE calculaenercin()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i
!
Ecin=0.0D0
!
do i=1,Np
Ecin=Ecin+atomo(i)%massa*(atomo(i)%vel%x**2+atomo(i)%vel%y**2+atomo(i)%vel%z**2)/2
end do
!
RETURN
END
!####################################################
! SUB-ROTINA renormavel
!####################################################
SUBROUTINE renormavel()
USE parametros
USE tipos
USE variables
IMPLICIT NONE
integer(kind=8) :: i,num
real(kind=8) :: aux,Ecin1
!
num=0
do i=1,Np1
num=num+1
Ecin1=Ecin1+atomo(i)%massa*(atomo(i)%vel%x**2+atomo(i)%vel%y**2+atomo(i)%vel%z**2)/2
end do
!Temp1=2*Ecin1/(3*num) ! para renormalizar em 3D